(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

C28H35N5O7S2 — CID 73356124

IUPAC(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
SMILESCC1(C)SSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIInChI=1S/C28H35N5O7S2/c1-28(2)23(27(39)40)33-26(38)20(13-16-6-4-3-5-7-16)31-22(35)14-30-25(37)21(15-41-42-28)32-24(36)19(29)12-17-8-10-18(34)11-9-17/h3-11,19-21,23,34H,12-15,29H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)(H,33,38)(H,39,40)/t19-,20-,21+,23+/m0/s1
InChIKeyVMCDTJFXUBRKBP-NNXSRULWSA-N
MW617.75 g/mol
LogP0.33
Rot. Bonds7

About (4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid

(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid (PubChem CID 73356124) has the molecular formula C28H35N5O7S2 and a molecular weight of 617.75 g/mol. Its IUPAC name is (4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
PubChem CID73356124
Molecular FormulaC28H35N5O7S2
Molecular Weight617.75 g/mol
Exact Mass617.20
IUPAC Name(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid
SMILESCC1(C)SSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIInChI=1S/C28H35N5O7S2/c1-28(2)23(27(39)40)33-26(38)20(13-16-6-4-3-5-7-16)31-22(35)14-30-25(37)21(15-41-42-28)32-24(36)19(29)12-17-8-10-18(34)11-9-17/h3-11,19-21,23,34H,12-15,29H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)(H,33,38)(H,39,40)/t19-,20-,21+,23+/m0/s1
InChIKeyVMCDTJFXUBRKBP-NNXSRULWSA-N
XLogP0.33
TPSA199.95 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 50.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?
The IUPAC name of (4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid (CID 73356124) is (4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid.
What is the SMILES notation for (4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?
The canonical SMILES for (4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid is CC1(C)SSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O.
What is the InChIKey of (4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?
The InChIKey is VMCDTJFXUBRKBP-NNXSRULWSA-N. The full InChI is InChI=1S/C28H35N5O7S2/c1-28(2)23(27(39)40)33-26(38)20(13-16-6-4-3-5-7-16)31-22(35)14-30-25(37)21(15-41-42-28)32-24(36)19(29)12-17-8-10-18(34)11-9-17/h3-11,19-21,23,34H,12-15,29H2,1-2H3,(H,30,37)(H,31,35)(H,32,36)(H,33,38)(H,39,40)/t19-,20-,21+,23+/m0/s1.
What are the key properties of (4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid?
(4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid has a molecular weight of 617.75 g/mol, XLogP of 0.33, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,13S)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-3,3-dimethyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxylic acid is sourced from PubChem (CID 73356124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).